The data presented in this paper were created from 157,953 electron density map fragments of the 20 most popular ligands with at least 2 non-H atoms stored in the Protein Data Bank (PDB) [1]}: SO4, GOL, EDO, NAG, PO4, ACT, DMS, HEM, FAD, PEG, MLY, NAD, FMT, NAG-NAG, MPD, NAP, MES, FMN, ADP, NO3. Each example is described by 424 attributes, such as volume, electron density sum, 3D moment invariants, and Zernike invariants [2]}, [3]}, [4]}.
